From jkl@ccl.net Wed Aug 23 04:39:06 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA24408; Wed, 23 Aug 1995 04:24:11 -0400 Received: from bROLga.Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by bedrock.ccl.net (8.6.10/950822.1) id EAA10476; Wed, 23 Aug 1995 04:24:08 -0400 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V5.0-4 #9510) id <01HUF6ARF9HSK6OUKW@Levels.UniSA.Edu.Au> for chemistry@ccl.net; Wed, 23 Aug 1995 17:49:30 +0930 Date: Wed, 23 Aug 1995 17:49:30 +0930 Subject: calculations of pKa's and source of MgO, NiO and CoO crystals To: chemistry@ccl.net Message-id: <01HUF6ARGMOIK6OUKW@Levels.UniSA.Edu.Au> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I've got a couple of quite unrelated to questions to ask. (a) I'm comducting a series of calculations on the surface reactions of MgO, CoO and NiO. In parallel with these calculations I would like to carry out some atomic force microscopy. Does anybody know of a source of these crystals? They can be very small. An old broken infra-red crystal would do for the MgO. (b) There was a reference recently for the calculation of pKa's using AM1(?). Unfortunately I lost my print out of this. Can somebody send it to me again? Thanks very much Andy. From Jeffrey.Gosper@brunel.ac.uk Wed Aug 23 04:44:56 1995 Received: from monge.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.10/950822.1) id EAA24496; Wed, 23 Aug 1995 04:25:38 -0400 Received: from chem-pc-22.brunel.ac.uk by monge.brunel.ac.uk with SMTP (PP) id <08132-0@monge.brunel.ac.uk>; Wed, 23 Aug 1995 09:25:18 +0100 Date: Wed, 23 Aug 1995 09:25:07 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Cartesian to Internal Conversion To: chemistry@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear CCL members, I need a cartesian to internal coordinates converter algorithm/code. If you know the whereabouts of such an item please left me know. I summarize the responses I receive. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http2.brunel.ac.uk:8080/~castjjg \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ From torsten.porwol@mpi-dortmund.mpg.de Wed Aug 23 05:09:07 1995 Received: from ks.mpi-dortmund.mpg.de for torsten.porwol@mpi-dortmund.mpg.de by www.ccl.net (8.6.10/950822.1) id EAA24765; Wed, 23 Aug 1995 04:59:37 -0400 Received: from ws.mpi-dortmund.mpg.de by ks.mpi-dortmund.mpg.de (4.1/SMI-4.1MHS-mpi-1.4.93) id AA10334; Wed, 23 Aug 95 10:58:29 +0200 Received: by ws.mpi-dortmund.mpg.de (4.1/SMI-4.1-mpi-30.3.93) id AA07975; Wed, 23 Aug 95 10:58:22 +0200 Date: Wed, 23 Aug 95 10:58:22 +0200 From: torsten.porwol@mpi-dortmund.mpg.de (T.Porwol) Message-Id: <9508230858.AA07975@ws.mpi-dortmund.mpg.de> To: chemistry@www.ccl.net Subject: The Merck Index on CD-ROM Dear Netters, I am searching for THE MERCK INDEX on CD-ROM. Does anybody know if its avaible and a source of supply. Thanks in advance ! Sincerely ============================================================= ____________________________________________ |Dr. T. Porwol | | | |MPI fuer molekulare Physiologie | |Rheinlanddamm 201 | |P.O. Box 10 26 64 | |44026 Dortmund | |FRG | | | |Telephone: +49-231-1206-534 | |FAX: +49-231-1206-530 | |email: torsten.porwol@mpi-dortmund.mpg.de| -------------------------------------------- ============================================================ From hebant@ext.jussieu.fr Wed Aug 23 05:54:08 1995 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id FAA25135; Wed, 23 Aug 1995 05:45:52 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id LAA20282 ; Wed, 23 Aug 1995 11:44:32 +0200 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 23 Aug 1995 11:44:29 +0200 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 23 Aug 1995 11:47:19 +0100 To: Jeffrey.Gosper@brunel.ac.uk From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Re: CCL:Cartesian to Internal Conversion Cc: chemistry@www.ccl.net At 9:25 23/08/95, Jeffrey J Gosper wrote: >Dear CCL members, > >I need a cartesian to internal coordinates converter >algorithm/code. If you know the whereabouts of such an >item please left me know. > >I summarize the responses I receive. > Using Mopac (with 0SCF) can be an easy way to do such conversion as the program uses internal coordinates and generates files in internal coordinates Regards ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 e-mail hebant@ext.jussieu.fr Visitez notre serveur WWW : http://alcyone.enscp.jussieu.fr/ ***************************************************************************** From jkl@ccl.net Wed Aug 23 12:09:16 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA00455; Wed, 23 Aug 1995 11:56:29 -0400 Received: from ENH.NIST.GOV for hillary@indigo15.carb.nist.gov by bedrock.ccl.net (8.6.10/950822.1) id LAA16304; Wed, 23 Aug 1995 11:56:27 -0400 Received: from indigo15.carb.nist.gov by ENH.NIST.GOV (PMDF V5.0-4 #10952) id <01HUETU8WFAO00YKIJ@ENH.NIST.GOV> for chemistry@ccl.net; Wed, 23 Aug 1995 11:53:02 -0400 (EDT) Received: by indigo15.carb.nist.gov (940816.SGI.8.6.9/930416.SGI) for chemistry@ccl.net id LAA16528; Wed, 23 Aug 1995 11:53:39 -0400 Date: Wed, 23 Aug 1995 11:53:38 -0400 From: "Dr Hillary S. R. Gilson" Subject: Problems with gamess In-reply-to: gdanitz@hrz.uni-kassel.de (Robert Gdanitz) "CCL:Num. stability of 4-index transf. in CI" (Aug 18, 6:34pm) To: chemistry@ccl.net (Computational Chemistry List) Message-id: <9508231153.ZM16526@indigo15.carb.nist.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: <9508181634.AA21649@hrz-serv1.hrz.uni-kassel.de> Hi, I am running gamess with the following control statement: $CONTROL ICHARG=-1 MULT=1 COORD=CART SCFTYP=RHF MPLEVL=2 RUNTYP=OPTIMIZE UNITS=ANGS $END the run fails with the following message: *** CHECK YOUR INPUT CHARGE AND MULTIPLICITY *** THERE ARE 19 ELECTRONS, WITH CHARGE ICHARG= 0 BUT YOU SELECTED MULTIPLITY MULT= 1 Do you see the problem with the input statement? Thanks -- ----------------------------------------------------------------------- Hillary S. Gilson Phone: (301) 738-6106 Center for Advanced Research in Biotechnology FAX: (301) 738-6255 National Institute of Standards and Technology 9600 Gudelsky Drive Rockville, MD 20850 e-mail: hillary@indigo15.carb.nist.gov ------------------------------------------------------------------------